GENERAL INFO

Title: 000157952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -513.326034554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6171 -2.5705 1.7416 3.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3303 -66.8646 -67.3145 -8.5690 1.3053 -1.0588

JOB |

Energies

Energy Value Units
SCF Done: -513.326015604 Eh
Zero-point correction 0.200747 Eh
Thermal correction to Energy 0.213292 Eh
Thermal correction to Enthalpy 0.214236 Eh
Thermal correction to Gibbs Free Energy 0.160128 Eh
Sum of electronic and zero-point Energies -513.125268 Eh
Sum of electronic and thermal Energies -513.112724 Eh
Sum of electronic and thermal Enthalpies -513.111780 Eh
Sum of electronic and thermal Free Energies -513.165888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4492 3.0874 -0.5358 3.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2361 -65.2560 -67.9338 9.7463 2.3152 -0.6100

Report data Creative Commons License
This HTML file Creative Commons License